Dataset

Difenacoum; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]-

This MassBank record with Accession MSBNK-Eawag-EQ01094466 contains the MS2 mass spectrum of Difenacoum with the InChIkey FVQITOLOYMWVFU-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C31H24O3/c32-30-26-12-6-7-13-28(26)34-31(33)29(30)27-19-24(18-23-10-4-5-11-25(23)27)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-17,24,27,32H,18-19H2
SMILES C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=CC=C6
InChI Key FVQITOLOYMWVFU-UHFFFAOYSA-N
Molecular Formula C31H24O3
Exact Mass 444.173 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ01094466
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MetadataPublished 2023-06-16
Related Molecule
  • 4-hydroxy-3-[3-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    C16807 KEGG Ligand
    CHEMBL5416849 ChEMBL
    HMDB0251254 Human Metabolome Database
    J11.112K Nikkaji
    SBA3K9U26B FDA SRS
    85791 BindingDB
    80743 ChEBI
    DTXSID2058128 EPA CompTox Dashboard
    54676884 PubChem
    SCHEMBL122474 SureChEMBL
    15330686 PubChem: Thomson Pharma
    56073-07-5 ACToR
    2725055 eMolecules
    4238 Brenda
    The data in this table is sourced from UniChem at EBI.